相关论文: Incommensurate host-guest structures in compressed…
The intrinsic incommensurate charge density wave in metal-organic frameworks has remained elusive due to the lack of direct evidence linking atomic-scale structural modulation to macroscopic electronic properties. Using high-quality…
Anharmonic guest atom oscillation has direct connection to the thermal transport and thermo- electric behavior of type-I Ba8Ga16Sn30 clathrates. This behavior can be observed through several physical properties, with for example the heat…
Structural modulation is a key ingredient behind the extraordinary (magneto)elastic response of Ni-Mn-Ga martensite, yet its link to fine twinned microstructure and twin-boundary supermobility remains unresolved. Here we analyse martensitic…
We extracted, from strongly-correlated ab-initio calculations, a complete model for the chain subsystem of the $Sr_{0.4}Ca_{13.6}Cu_{24}O_{41}$ incommensurate compound. A second neighbor $t-J+V$ model has been determined as a function of…
We derive and analyze a novel approach for modeling and computing the mechanical relaxation of incommensurate 2D heterostructures. Our approach parametrizes the relaxation pattern by the compact local configuration space rather than real…
Incommensurately modulated twin structure of nyerereite Na1.64K0.36Ca(CO3)2 has been first determined in the (3+1)D symmetry group Cmcm({\alpha}00)00s with modulation vector q = 0.383a*. Unit-cell values are a = 5.062(1), b = 8.790(1), c =…
Proposed as blanket structural materials for fusion power reactors, reduced activation ferritic/martensitic (RAFM) steel undergoes volume expanding and contracting in a cyclic mode under service environment. Particularly, being subjected to…
It is shown that the long-standing puzzle of incommensurate crystal structure of AuTe$_2$ can be solved, if this material is considered as a negative charge-transfer system. Using modern computational methods, we demonstrate that charge…
Meeting of non-trivial topology with magnetism results in novel phases of matter, such as Quantum Anomalous Hall (QAH) or axion insulator phases. Even more exotic states with high and tunable Chern numbers are expected at the contact of…
Neutron diffraction has been used to determine the magnetic structure of Na$_8$Cu$_5$O$_{10}$, a stoichiometric compound containing chains based on edge-sharing CuO$_4$ plaquettes. The chains are doped with 2/5 hole per Cu site and exhibit…
Clathrate hydrates (CHs) are one of the most promising molecular structures in applications of gas capture and storage, and gas separations. Fundamental knowledge of mechanical characteristics of CHs is of crucial importance for assessing…
It is shown that in the t-J model of Cu-O planes at low frequencies the dynamic spin structure factor is peaked at incommensurate wave vectors (1/2+-delta,1/2)$, (1/2,1/2+-delta). The incommensurability is connected with the momentum…
From new neutron powder diffraction experiments on the chiral cubic ($P2{_1}3$) magnet manganese germanide MnGe, we analyse all of the possible crystal symmetry-allowed magnetic superstructures that are determined successfully from the…
Topological semimetals in chiral crystals, which possess both structural handedness and band crossings (or nodes) with topological chiral charge, exhibit many exotic physical properties. Here we demonstrate that the structural and…
Understanding the crystal structure of magnetic shape memory alloys is crucial for insights into their unique properties, such as the high mobility of twin boundaries and magnetic field functionality. The complex neutron diffraction…
The temperature dependence of charge order in Fe2OBO3 was investigated by resistivity and differential scanning calorimetry measurements, Mossbauer spectroscopy, and synchrotron x-ray scattering, revealing an intermediate phase between room…
We performed magnetic susceptibility and neutron powder diffraction experiments on the ternary compound Pr5Ru3Al2. It belongs to the noncentrosymmetric and nonmirrorsymmetric cubic I213 space group. The previously reported ferromagnetic…
The cubic antifluorite structure comprises a face-centered cubic sublattice of anions with cations on the tetrahedral sites. The voids in the antifluorite structure that are crucial for superionicity in Li2O might also act as atomic traps.…
Traditionally, strong quantum anharmonic effects have been considered a characteristic of hydrogen-rich compounds. Here we propose that these effects also play a decisive role in boron-carbon clathrates. The stability and superconducting…
We focus on a broad class of tetragonal itinerant systems sharing a tendency towards the spontaneous formation of incommensurate magnetism with ordering wavevectors $\mathbf{Q}_{1,2}=(\pi-\delta,0)/(0,\pi-\delta)$ or…